6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine

C18H26N2O2S — CID 134070679

IUPAC6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
SMILESCS(=O)(=O)N1CCC2(c3ccccc3)CCN(CC3CC3)CC12
InChIInChI=1S/C18H26N2O2S/c1-23(21,22)20-12-10-18(16-5-3-2-4-6-16)9-11-19(14-17(18)20)13-15-7-8-15/h2-6,15,17H,7-14H2,1H3
InChIKeyIIUVLIXQUBIUBM-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.07
Rot. Bonds4

About 6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine

6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine (PubChem CID 134070679) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
PubChem CID134070679
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
SMILESCS(=O)(=O)N1CCC2(c3ccccc3)CCN(CC3CC3)CC12
InChIInChI=1S/C18H26N2O2S/c1-23(21,22)20-12-10-18(16-5-3-2-4-6-16)9-11-19(14-17(18)20)13-15-7-8-15/h2-6,15,17H,7-14H2,1H3
InChIKeyIIUVLIXQUBIUBM-UHFFFAOYSA-N
XLogP2.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
The IUPAC name of 6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine (CID 134070679) is 6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine.
What is the SMILES notation for 6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
The canonical SMILES for 6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine is CS(=O)(=O)N1CCC2(c3ccccc3)CCN(CC3CC3)CC12.
What is the InChIKey of 6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
The InChIKey is IIUVLIXQUBIUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-23(21,22)20-12-10-18(16-5-3-2-4-6-16)9-11-19(14-17(18)20)13-15-7-8-15/h2-6,15,17H,7-14H2,1H3.
What are the key properties of 6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine has a molecular weight of 334.48 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine is sourced from PubChem (CID 134070679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).